1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-4-(azepan-1-yl)butane-1,4-dione

• ChemBase ID: 831451
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: N1(C[C@@H]([C@H](C1)N)c1ccccc1)C(=O)CCC(=O)N1CCCCCC1
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)N)c1ccccc1)CCC(=O)N1CCCCCC1
• InChI: InChI=1S/C20H29N3O2/c21-18-15-23(14-17(18)16-8-4-3-5-9-16)20(25)11-10-19(24)22-12-6-1-2-7-13-22/h3-5,8-9,17-18H,1-2,6-7,10-15,21H2/t17-,18+/m1/s1
• InChIKey: MFLWUDVAMROBPX-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-4-(azepan-1-yl)butane-1,4-dione
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-4-(azepan-1-yl)butane-1,4-dione
• Synonyms: (3R*,4S*)-1-(4-azepan-1-yl-4-oxobutanoyl)-4-phenylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9602128
• LogD (pH = 7.4): -0.6391694
• Log P: 0.9416165
• Molar Refractivity: 98.539 cm^3
• Polarizability: 38.594063 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.13
• LOG S: -3.52
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4